[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol

C56H40O2 — CID 101456747

IUPAC[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol
SMILESOCc1c(CO)c(-c2cccc3ccccc23)c2c(c1-c1cccc3ccccc13)Cc1c(c(-c3ccccc3)c3cc4ccccc4cc3c1-c1ccccc1)C2
InChIInChI=1S/C56H40O2/c57-33-51-52(34-58)56(44-28-14-24-36-16-10-12-26-42(36)44)50-32-48-47(31-49(50)55(51)43-27-13-23-35-15-9-11-25-41(35)43)53(37-17-3-1-4-18-37)45-29-39-21-7-8-22-40(39)30-46(45)54(48)38-19-5-2-6-20-38/h1-30,57-58H,31-34H2
InChIKeyOUOUMJPMZLAKKI-UHFFFAOYSA-N
MW744.93 g/mol
LogP13.45
Rot. Bonds6

About [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol

[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol (PubChem CID 101456747) has the molecular formula C56H40O2 and a molecular weight of 744.93 g/mol. Its IUPAC name is [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol.

Molecular Properties

Compound Name[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol
PubChem CID101456747
Molecular FormulaC56H40O2
Molecular Weight744.93 g/mol
Exact Mass744.30
IUPAC Name[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol
SMILESOCc1c(CO)c(-c2cccc3ccccc23)c2c(c1-c1cccc3ccccc13)Cc1c(c(-c3ccccc3)c3cc4ccccc4cc3c1-c1ccccc1)C2
InChIInChI=1S/C56H40O2/c57-33-51-52(34-58)56(44-28-14-24-36-16-10-12-26-42(36)44)50-32-48-47(31-49(50)55(51)43-27-13-23-35-15-9-11-25-41(35)43)53(37-17-3-1-4-18-37)45-29-39-21-7-8-22-40(39)30-46(45)54(48)38-19-5-2-6-20-38/h1-30,57-58H,31-34H2
InChIKeyOUOUMJPMZLAKKI-UHFFFAOYSA-N
XLogP13.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.93
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-naphthalen-1-yl-12-phenyltetracene
CID 59307463
2,9-dinaphthalen-1-yl-10-phenylanthracene;9-naphthalen-1-yl-10-phenyl-2-(5-phenylnaphthalen-1-yl)anthracene
CID 162243145
2,3-dinaphthalen-1-yl-1-phenylanthracene
CID 151512335
15,26-bis[4-(2-phenylphenyl)phenyl]hexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene;15,26-dinaphthalen-1-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene;15,26-dinaphthalen-2-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
CID 162189667
9-naphthalen-1-yl-2-(9-naphthalen-1-yl-10-phenylanthracen-2-yl)-10-phenylanthracene
CID 59557553
9-naphthalen-1-yl-10-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 58876135
9,10-dinaphthalen-1-yl-2-(2-phenylphenyl)anthracene
CID 58875728
9-naphthalen-1-yl-2,6-diphenyl-10-(5-phenylnaphthalen-1-yl)anthracene;10-naphthalen-1-yl-2-phenyl-9-(5-phenylnaphthalen-1-yl)anthracene;2,7,10-triphenyl-9-(5-phenylnaphthalen-1-yl)anthracene
CID 163914119
10-naphthalen-1-yl-2-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)anthracene
CID 58323245
1-(9H-fluoren-1-yl)-2-naphthalen-1-yl-3-phenylanthracene
CID 141372306
1-naphthalen-1-yl-3-phenylnaphthalen-2-ol
CID 11982733
1,1'-biphenyl;1-(2-naphthalen-1-yl-3-phenylphenyl)naphthalene
CID 173119187

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol?
The IUPAC name of [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol (CID 101456747) is [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol.
What is the SMILES notation for [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol?
The canonical SMILES for [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol is OCc1c(CO)c(-c2cccc3ccccc23)c2c(c1-c1cccc3ccccc13)Cc1c(c(-c3ccccc3)c3cc4ccccc4cc3c1-c1ccccc1)C2.
What is the InChIKey of [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol?
The InChIKey is OUOUMJPMZLAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40O2/c57-33-51-52(34-58)56(44-28-14-24-36-16-10-12-26-42(36)44)50-32-48-47(31-49(50)55(51)43-27-13-23-35-15-9-11-25-41(35)43)53(37-17-3-1-4-18-37)45-29-39-21-7-8-22-40(39)30-46(45)54(48)38-19-5-2-6-20-38/h1-30,57-58H,31-34H2.
What are the key properties of [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol?
[3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol has a molecular weight of 744.93 g/mol, XLogP of 13.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-1,4-dinaphthalen-1-yl-6,13-diphenyl-5,14-dihydropentacen-2-yl]methanol is sourced from PubChem (CID 101456747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).